N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide

C35H37N5O6 — CID 86660148

IUPACN-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide
SMILESCCCC(=O)Nc1ncnc2c1ncn2[C@]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](COOC)[C@@H](O)[C@H]1OC
InChIInChI=1S/C35H37N5O6/c1-4-14-28(41)39-32-29-33(37-22-36-32)40(23-38-29)35(31(43-2)30(42)27(46-35)21-45-44-3)34(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,22-23,27,30-31,42H,4,14,21H2,1-3H3,(H,36,37,39,41)/t27-,30-,31-,35+/m1/s1
InChIKeyZYUUXGPNXZKLEV-HYSDEYDMSA-N
MW623.71 g/mol
LogP4.61
Rot. Bonds12

About N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide

N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide (PubChem CID 86660148) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide
PubChem CID86660148
Molecular FormulaC35H37N5O6
Molecular Weight623.71 g/mol
Exact Mass623.27
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide
SMILESCCCC(=O)Nc1ncnc2c1ncn2[C@]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](COOC)[C@@H](O)[C@H]1OC
InChIInChI=1S/C35H37N5O6/c1-4-14-28(41)39-32-29-33(37-22-36-32)40(23-38-29)35(31(43-2)30(42)27(46-35)21-45-44-3)34(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,22-23,27,30-31,42H,4,14,21H2,1-3H3,(H,36,37,39,41)/t27-,30-,31-,35+/m1/s1
InChIKeyZYUUXGPNXZKLEV-HYSDEYDMSA-N
XLogP4.61
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide
CID 172762677
N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 139807946
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 154415720
9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 150275353
2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid
CID 87149754
N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142650677
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 175033550
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide
CID 167257733
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide (CID 86660148) is N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide is CCCC(=O)Nc1ncnc2c1ncn2[C@]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](COOC)[C@@H](O)[C@H]1OC.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide?
The InChIKey is ZYUUXGPNXZKLEV-HYSDEYDMSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-4-14-28(41)39-32-29-33(37-22-36-32)40(23-38-29)35(31(43-2)30(42)27(46-35)21-45-44-3)34(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,22-23,27,30-31,42H,4,14,21H2,1-3H3,(H,36,37,39,41)/t27-,30-,31-,35+/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide?
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide has a molecular weight of 623.71 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide is sourced from PubChem (CID 86660148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).